Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
O |
-1.107 |
-1.458 |
|
-1.473 |
| 2 |
Na |
0.749 |
0.926 |
|
0.933 |
| 3 |
H |
0.358 |
0.532 |
|
0.540 |
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.000 |
0.000 |
6.227 |
6.227 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
0.000 |
0.000 |
6.197 |
6.197 |
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-11.860 |
0.000 |
0.000 |
| y |
0.000 |
-11.860 |
0.000 |
| z |
0.000 |
0.000 |
-5.204 |
|
| Traceless |
| | x | y | z |
| x |
-3.328 |
0.000 |
0.000 |
| y |
0.000 |
-3.328 |
0.000 |
| z |
0.000 |
0.000 |
6.655 |
|
| Polar |
| 3z2-r2 | 13.310 |
| x2-y2 | 0.000 |
| xy | 0.000 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
1.428 |
0.000 |
0.000 |
| y |
0.000 |
1.428 |
0.000 |
| z |
0.000 |
0.000 |
2.197 |
<r2> (average value of r
2) Å
2
| <r2> |
27.145 |
| (<r2>)1/2 |
5.210 |